Crystallography Open Database

Information card for entry 1568611

Preview

Coordinates	1568611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 Br Cl F2 O3
Calculated formula	C18 H8 Br Cl F2 O3
SMILES	Brc1c(c2c(C=O)c(Cl)cc3c2cccc3)c2OC(F)(F)Oc2cc1
Title of publication	Atroposelective brominations to access chiral biaryl scaffolds using high-valent Pd-catalysis.
Authors of publication	Linde, Sif T.; Corti, Vasco; Lauridsen, Vibeke H.; Lamhauge, Johannes N.; Jørgensen, Karl Anker; Rezayee, Nomaan M.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	13
Pages of publication	3676 - 3681
a	8.3118 ± 0.0007 Å
b	8.452 ± 0.0005 Å
c	12.0667 ± 0.0008 Å
α	80.772 ± 0.005°
β	79.03 ± 0.006°
γ	72.149 ± 0.006°
Cell volume	787.41 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.0351
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283169 (current)	2023-05-05	cif/ Updating files of 1568611, 1568612 Original log message: Adding full bibliography for 1568611--1568612.cif.	1568611.cif
281675	2023-03-07	cif/ Adding structures of 1568611, 1568612 via cif-deposit CGI script.	1568611.cif